sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2012-09-21
| Name: | Tyrosine-protein kinase JAK2 |
|---|---|
| ID: | JAK2_HUMAN |
| AC: | O60674 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 92 % |
| B | 8 % |
| B-Factor: | 28.386 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.933 | 1559.250 |
| % Hydrophobic | % Polar |
|---|---|
| 37.66 | 62.34 |
| According to VolSite | |
| HET Code: | O19 |
|---|---|
| Formula: | C25H29N6O2 |
| Molecular weight: | 445.537 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.13 % |
| Polar Surface area: | 95.99 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -4.17442 | -28.646 | -35.4055 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| C2 | CB | LEU- 855 | 4.43 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 855 | 3.94 | 0 | Hydrophobic |
| C27 | CB | LEU- 855 | 4.01 | 0 | Hydrophobic |
| C33 | CD2 | LEU- 855 | 4.48 | 0 | Hydrophobic |
| C24 | CD2 | LEU- 855 | 3.78 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 863 | 4.36 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 863 | 3.48 | 0 | Hydrophobic |
| C5 | CG2 | VAL- 863 | 3.73 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 863 | 3.62 | 0 | Hydrophobic |
| C16 | CB | ALA- 880 | 3.66 | 0 | Hydrophobic |
| C16 | CG2 | VAL- 911 | 4.24 | 0 | Hydrophobic |
| C4 | SD | MET- 929 | 4.12 | 0 | Hydrophobic |
| C16 | SD | MET- 929 | 3.93 | 0 | Hydrophobic |
| N18 | N | LEU- 932 | 3.07 | 157.8 | H-Bond (Protein Donor) |
| N21 | O | LEU- 932 | 2.75 | 149.86 | H-Bond (Ligand Donor) |
| C3 | CD1 | LEU- 983 | 4.19 | 0 | Hydrophobic |
| C27 | CD1 | LEU- 983 | 4.1 | 0 | Hydrophobic |
| N8 | OD2 | ASP- 994 | 2.9 | 168.72 | H-Bond (Ligand Donor) |
| C5 | CB | ASP- 994 | 4.05 | 0 | Hydrophobic |
